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Tb8ThSc4

Alexandria ALEX

Alex-ID: agm006089081 · Space group: R-3m (#166)

Basic Information

Formula
Tb8ThSc4
Alex-ID
agm006089081
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
403.20
ų
Cell a
6.7182
Å
Cell b
6.7182
Å
Cell c
11.0205
Å
α angle
90.00
°
β angle
107.75
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8ThSc4
Tb
8.00 · 61.5%
Th
1.00 · 7.7%
Sc
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2926
eV/atom
Formation energy
0.2907
eV/atom
Corrected total energy
-66.0274
eV
Raw total energy
-66.0274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7231
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Tb Tb2Th Sc

Computed at

2023-08-30 18:53:05.868999

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089081).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006089081
data_agm006089081
_cell_length_a     6.71822
_cell_length_b     6.71822
_cell_length_c     11.02045
_cell_angle_alpha  89.99999
_cell_angle_beta   107.74644
_cell_angle_gamma  120.00013
_cell_volume       403.20009
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.59660 0.79830 0.39491 1.00000
  Tb2 Tb 0.40339 0.20170 0.60509 1.00000
  Tb3 Tb 0.49632 0.24815 0.25563 1.00000
  Tb4 Tb 0.99253 0.24069 0.74437 1.00000
  Tb5 Tb 0.50368 0.75185 0.74437 1.00000
  Tb6 Tb 0.99253 0.75185 0.74437 1.00000
  Tb7 Tb 0.00747 0.24815 0.25563 1.00000
  Tb8 Tb 0.00747 0.75931 0.25563 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
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